N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide

C16H18FN3O3 — CID 99821061

IUPACN-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
SMILESCc1noc(CCC(=O)N[C@H]2CCCOc3cc(F)ccc32)n1
InChIInChI=1S/C16H18FN3O3/c1-10-18-16(23-20-10)7-6-15(21)19-13-3-2-8-22-14-9-11(17)4-5-12(13)14/h4-5,9,13H,2-3,6-8H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyWTZMIWBCHOTRMB-ZDUSSCGKSA-N
MW319.34 g/mol
LogP2.48
Rot. Bonds4

About N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide

N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide (PubChem CID 99821061) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide.

Molecular Properties

Compound NameN-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
PubChem CID99821061
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC NameN-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
SMILESCc1noc(CCC(=O)N[C@H]2CCCOc3cc(F)ccc32)n1
InChIInChI=1S/C16H18FN3O3/c1-10-18-16(23-20-10)7-6-15(21)19-13-3-2-8-22-14-9-11(17)4-5-12(13)14/h4-5,9,13H,2-3,6-8H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyWTZMIWBCHOTRMB-ZDUSSCGKSA-N
XLogP2.48
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide?
The IUPAC name of N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide (CID 99821061) is N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide.
What is the SMILES notation for N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide?
The canonical SMILES for N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide is Cc1noc(CCC(=O)N[C@H]2CCCOc3cc(F)ccc32)n1.
What is the InChIKey of N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide?
The InChIKey is WTZMIWBCHOTRMB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18FN3O3/c1-10-18-16(23-20-10)7-6-15(21)19-13-3-2-8-22-14-9-11(17)4-5-12(13)14/h4-5,9,13H,2-3,6-8H2,1H3,(H,19,21)/t13-/m0/s1.
What are the key properties of N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide?
N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide has a molecular weight of 319.34 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide is sourced from PubChem (CID 99821061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).